4NIE

Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with small molecule ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Detector technology	CCD
Collection date	2010-08-19
Detector	Bruker AXIOM 200
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	67.085, 86.349, 91.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.010
R-factor	0.20946
Rwork	0.208
R-free	0.24677
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.996
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.980	2.120
High resolution limit [Å]	2.010	2.010
Rmerge		0.490
Number of reflections	36335
<I/σ(I)>		4.2
Completeness [%]	99.9	99.7
Redundancy		6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2M Ammonium Sulfate, 0.1M Bis-Tris, pH 6.5, 14% (w/v) PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 293K